benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate

C28H44N4O4 — CID 66971025

IUPACbenzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate
SMILESCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CNC(=O)OCc2ccccc2)C2CCC(C)(C)CC2)CN1
InChIInChI=1S/C28H44N4O4/c1-27(2)14-12-21(13-15-27)32(22-16-23(29-17-22)24(33)31(5)6)25(34)28(3,4)19-30-26(35)36-18-20-10-8-7-9-11-20/h7-11,21-23,29H,12-19H2,1-6H3,(H,30,35)/t22-,23-/m0/s1
InChIKeyJDGLCJXKIUUZDW-GOTSBHOMSA-N
MW500.68 g/mol
LogP3.56
Rot. Bonds8

About benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate

benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate (PubChem CID 66971025) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate
PubChem CID66971025
Molecular FormulaC28H44N4O4
Molecular Weight500.68 g/mol
Exact Mass500.34
IUPAC Namebenzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate
SMILESCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CNC(=O)OCc2ccccc2)C2CCC(C)(C)CC2)CN1
InChIInChI=1S/C28H44N4O4/c1-27(2)14-12-21(13-15-27)32(22-16-23(29-17-22)24(33)31(5)6)25(34)28(3,4)19-30-26(35)36-18-20-10-8-7-9-11-20/h7-11,21-23,29H,12-19H2,1-6H3,(H,30,35)/t22-,23-/m0/s1
InChIKeyJDGLCJXKIUUZDW-GOTSBHOMSA-N
XLogP3.56
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[[(2R,5S)-5-methylpiperidin-2-yl]methyl]carbamate
CID 125117304
benzyl N-(2-isocyano-2-methylpropyl)carbamate
CID 66524050
[(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 68912837
benzyl N-(2-cyano-2-cyclopropylpropyl)carbamate
CID 90204036
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[4-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-4-oxobutyl]carbamate
CID 68594622
benzyl N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70733572
(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 118663296

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate (CID 66971025) is benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate is CN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CNC(=O)OCc2ccccc2)C2CCC(C)(C)CC2)CN1.
What is the InChIKey of benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate?
The InChIKey is JDGLCJXKIUUZDW-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H44N4O4/c1-27(2)14-12-21(13-15-27)32(22-16-23(29-17-22)24(33)31(5)6)25(34)28(3,4)19-30-26(35)36-18-20-10-8-7-9-11-20/h7-11,21-23,29H,12-19H2,1-6H3,(H,30,35)/t22-,23-/m0/s1.
What are the key properties of benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate?
benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate has a molecular weight of 500.68 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate is sourced from PubChem (CID 66971025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).